CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197422_t0 (2540289)

Formula C₂₁H₁₂Cl₂N₂O₃

MW 411.24

InChIKey UPPUHROBNHFKBF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 7.3237

PSA 71.78

MR 110.956

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.94999

PM7_Total_Energy_ev -4529.02331

PM7_Electronic_Energy_ev -33746.9583

PM7_Dipole_Debye 6.64303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -1.743

PM7_COSMO_Area_square_ang 390.56

PM7_COSMO_Volue_cubic_ang 436.94

PM7_Electron_Affinity_ev 1.743

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 4.070712085001937

OPENEYE_Name 2-(3,4-dichlorophenyl)-4-(4-nitrophenoxy)quinoline

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)Cl)Cl)Oc4ccc(cc4)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc(cc1)Oc1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl

InChI 1/C21H12Cl2N2O3/c22-17-10-5-13(11-18(17)23)20-12-21(16-3-1-2-4-19(16)24-20)28-15-8-6-14(7-9-15)25(26)27/h1-12H

InChI_3D 1S/C21H13Cl2N2O3/c22-17-10-5-13(11-18(17)23)20-12-21(16-3-1-2-4-19(16)24-20)28-15-8-6-14(7-9-15)25(26)27/h1-12H,(H,26,27)

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10,11,12,14,16,17,13,19,20,15,21,18,27,28,22,23,24,25,26/E:(6,7)(8,9)(26,27)/CRV:25.5/rA:40nCCCCCCCCCCCCCCCCCCCCCNN+O-OOClClHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;;d3;s4d11;d5s13;s6d7;s8d9;d12s13;s10;s11d19;s12s14;s15d21;s16;s23;d23;s17s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;5.8529,-2.4036,0;4.977,-3.9013,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2268,2.9959,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;5.8444,-3.4036,0;4.109,-2.3887,0;2.6039,-.5053,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;2.6125,1.5125,0;6.7076,-3.9084,0;6.702,-4.9084,0;7.5764,-3.4133,0;2.5983,-1.5053,0;6.9619,2.9892,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;6.2876,-2.1567,0;4.9749,-4.4013,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.228,3.4959,0;5.2186,.4908,0;3.9121,-.2597,0;

Duplicates CHEMBL5197422_t0;CHEMBL5197422_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197422_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197422_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197422_t0.sdf

Formula	C₂₁H₁₂Cl₂N₂O₃
MW	411.24
InChIKey	UPPUHROBNHFKBF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	7.3237
PSA	71.78
MR	110.956
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.94999
PM7_Total_Energy_ev	-4529.02331
PM7_Electronic_Energy_ev	-33746.9583
PM7_Dipole_Debye	6.64303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-1.743
PM7_COSMO_Area_square_ang	390.56
PM7_COSMO_Volue_cubic_ang	436.94
PM7_Electron_Affinity_ev	1.743
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	4.070712085001937
OPENEYE_Name	2-(3,4-dichlorophenyl)-4-(4-nitrophenoxy)quinoline
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(c(c3)Cl)Cl)Oc4ccc(cc4)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc(cc1)Oc1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI	1/C21H12Cl2N2O3/c22-17-10-5-13(11-18(17)23)20-12-21(16-3-1-2-4-19(16)24-20)28-15-8-6-14(7-9-15)25(26)27/h1-12H
InChI_3D	1S/C21H13Cl2N2O3/c22-17-10-5-13(11-18(17)23)20-12-21(16-3-1-2-4-19(16)24-20)28-15-8-6-14(7-9-15)25(26)27/h1-12H,(H,26,27)
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10,11,12,14,16,17,13,19,20,15,21,18,27,28,22,23,24,25,26/E:(6,7)(8,9)(26,27)/CRV:25.5/rA:40nCCCCCCCCCCCCCCCCCCCCCNN+O-OOClClHHHHHHHHHHHH/rB:d1;s1;;s2;;;d6;s7;d4;;;d3;s4d11;d5s13;s6d7;s8d9;d12s13;s10;s11d19;s12s14;s15d21;s16;s23;d23;s17s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:;0,1.0089,0;.8707,-.4993,0;4.3603,2.4968,0;.8707,1.5185,0;5.8529,-2.4036,0;4.977,-3.9013,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2268,2.9959,0;5.2221,.9908,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;5.8444,-3.4036,0;4.109,-2.3887,0;2.6039,-.5053,0;6.0954,2.49,0;6.0974,1.4848,0;3.4848,1.0014,0;2.6125,1.5125,0;6.7076,-3.9084,0;6.702,-4.9084,0;7.5764,-3.4133,0;2.5983,-1.5053,0;6.9619,2.9892,0;6.9615,.9815,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9282,2.7485,0;.8707,2.0185,0;6.2876,-2.1567,0;4.9749,-4.4013,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.228,3.4959,0;5.2186,.4908,0;3.9121,-.2597,0;
Duplicates	CHEMBL5197422_t0;CHEMBL5197422_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197422_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197422_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197422_t0.sdf